Recent applications of MCD spectroscopy to metalloenzymes
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journal
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April 2003 |
Multi-frequency, high-field EPR as a powerful tool to accurately determine zero-field splitting in high-spin transition metal coordination complexes
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September 2006 |
Spectroscopic and Computational Characterization of the Base-off Forms of Cob(II)alamin
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April 2009 |
Aqueous Chemistry of Titanium(II) Species
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September 2003 |
Electronic Structure and Reactivity of a Well-Defined Mononuclear Complex of Ti(II)
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October 2015 |
Density Functionals with Broad Applicability in Chemistry
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February 2008 |
Diamagnetic Corrections and Pascal's Constants
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April 2008 |
The ORCA program system: The ORCA program system
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journal
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June 2011 |
Direct proof of the molecular structure of dimeric titanocene; The X-ray structure of μ(η5:η5-fulvalene)-di-(μ-hydrido)-bis(η5-cyclopentadienyltitanium)· 1.5 benzene
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journal
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April 1992 |
Crystal field spectra of d3,7 ions. VI. The weak field formalism and covalency
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January 1970 |
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
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journal
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September 2003 |
Synthesis, characterization, and x-ray crystal structures of the divalent titanium complex Ti(.eta.2-BH4)2(dmpe)2 and the unidentate tetrahydroborate complex V(.eta.1-BH4)2(dmpe)2
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journal
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May 1989 |
Time-dependent density functional theory for radicals
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journal
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March 1999 |
Investigating Magnetostructural Correlations in the Pseudooctahedral trans -[Ni II {(OPPh 2 )(EPPh 2 )N} 2 (sol) 2 ] Complexes (E = S, Se; sol = DMF, THF) by Magnetometry, HFEPR, and ab Initio Quantum Chemistry
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June 2012 |
Introduction of n -electron valence states for multireference perturbation theory
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June 2001 |
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
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July 1996 |
Accurate empirical spin-orbit coupling parameters .zeta.nd for gaseous ndq transition metal ions. The parametrical multiplet term model
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journal
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June 1993 |
Bonding in Sandwich Compounds
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November 1968 |
Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes
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August 2011 |
A new mixing of Hartree–Fock and local density‐functional theories
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journal
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January 1993 |
A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di- and Trivalent Hexaquo−Chromium Complexes
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journal
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October 2009 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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journal
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July 2007 |
Synthesis and crystal structures of thermally stable titanocenes
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journal
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December 2002 |
Synthesis and properties of the divalent 1,2-bis(dimethylphosphino)ethane (dmpe) complexes MCl2(dmpe)2 and MMe2(dmpe)2(M = Ti, V, Cr, Mn, or Fe). X-Ray crystal structures of MCl2(dmpe)2(M = Ti, V, or Cr), MnBr2(dmpe)2, TiMe1.3Cl0.7(dmpe)2, and CrMe2(dmpe)2
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journal
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January 1985 |
Geometric and electronic structure of a peroxomanganese( iii ) complex supported by a scorpionate ligand
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January 2014 |
Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods
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April 2006 |
Zero-field splitting in metal complexes
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journal
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May 2004 |
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
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journal
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August 1992 |
Axial Ligand Effects on the Geometric and Electronic Structures of Nonheme Oxoiron(IV) Complexes
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September 2008 |
Co-ordination complexes of titanium(II)
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journal
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January 1968 |
Geometric and Electronic Structures of Peroxomanganese(III) Complexes Supported by Pentadentate Amino-Pyridine and -Imidazole Ligands
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journal
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October 2011 |
Divalent titanium chemistry. Synthesis, reactivity, and x-ray and neutron diffraction studies of Ti(BH4)2(dmpe)2 and Ti(CH3)2(dmpe)2
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December 1987 |
Density functional calculations of molecular bond energies
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journal
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April 1986 |
Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
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May 2010 |
Labile triangulo-trititanium(II) and trivanadium(II) clusters
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journal
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September 1991 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
Group 4 Transition Metal Sandwich Complexes: Still Fresh after Almost 60 Years
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journal
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March 2010 |
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory
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journal
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October 2007 |
MCD C -Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S ≥ 1 / 2 . Applications to S = 1 / 2 and S = 5 / 2
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journal
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April 1999 |
Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling promoted by a mononuclear titanium(II) compound. Preparation and characterization of two titanium(IV) imido derivatives
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journal
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December 1991 |
Ultrawide Band Multifrequency High-Field EMR Technique: A Methodology for Increasing Spectroscopic Information
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journal
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February 2000 |
Effect of the damping function in dispersion corrected density functional theory
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journal
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March 2011 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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journal
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January 2005 |
A Series of Peroxomanganese(III) Complexes Supported by Tetradentate Aminopyridyl Ligands: Detailed Spectroscopic and Computational Studies
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March 2010 |
A spectroscopy oriented configuration interaction procedure
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November 2003 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective
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journal
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August 2017 |
Influence of the Mode of Water Coordination on the Electronic Structure of the [V(OH2)6]3+ Cation
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journal
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July 1999 |
Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches
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journal
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October 2010 |
An Efficient Reduction Process Leading to Titanium(II) and Niobium(II): Preparation and Structural Characterization of trans-MCl2(py)4 Compounds, M = Ti, Nb, and Mn
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journal
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October 1995 |
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
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March 1998 |
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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June 1986 |
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters
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journal
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April 2010 |
Vanadocene de Novo : Spectroscopic and Computational Analysis of Bis(η 5 -cyclopentadienyl)vanadium(II)
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journal
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November 2012 |
Orthonormal interelectronic repulsion operators in the parametrical dq model. Application of the model to gaseous ions
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journal
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July 1988 |
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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journal
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September 2003 |
Excited states of titanium(2+): sharp-band and broad-band near-infrared luminescence from titanium(2+) in magnesium chloride and magnesium bromide
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journal
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November 1988 |
Crystal structure, low-temperature crystal spectra and IR spectra of tricesium dichlorotetraaquavanadium(III) chloride and some analogous molecules
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May 1981 |
A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds
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journal
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January 2008 |
A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron( ii ) complexes with single-molecule magnet behavior
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journal
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January 2013 |
Time-dependent density functional theory within the Tamm–Dancoff approximation
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journal
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December 1999 |
Aqua Ions. 2. Structural Manifestations of the Jahn−Teller Effect in the β-Alums
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journal
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January 2003 |
Slow magnetization dynamics in a series of two-coordinate iron( ii ) complexes
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journal
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January 2013 |
Side-on versus end-on coordination of dinitrogen to titanium(II) and mixed-valence titanium(I)/titanium(II) amido complexes
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journal
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November 1991 |
Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations.
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journal
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February 2010 |
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
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journal
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February 2009 |
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
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journal
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July 2006 |
On the .pi.-donor ability of early transition metals: evidence that trialkylphosphines can engage in .pi.-back-bonding and x-ray structure of the titanium(II) phenoxide Ti(OPh)2(dmpe)2
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journal
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October 1990 |
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
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journal
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April 1994 |
EPR Spectra from “EPR-Silent” Species: High-Field EPR Spectroscopy of Aqueous Chromium(II)
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journal
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November 1998 |
Correlated Ab Initio and Density Functional Studies on H 2 Activation by FeO +
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journal
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August 2014 |
Novel titanium(II) amine complexes L4TiCl2[L = 1/2 N,N,N',N'-tetramethylethylenediamine (TMEDA), 1/2 N,N,N'-trimethylethylenediamine, pyridine, 1/2 2,2'-bipyridine]: synthesis and crystal structure of monomeric trans-(TMEDA)2TiCl2
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journal
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January 1991 |
Tunable-frequency high-field electron paramagnetic resonance
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journal
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February 2006 |
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
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journal
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February 2007 |
New Preparative Methods for the Halides of Titanium(II) and Vanadium(II): Reduction of Titanium(IV) Halides with Sodium and Oxidation of Bis(mesitylene)vanadium(0)
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April 1996 |